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02-06-2018

Theoretical investigation of electronic performance, half-metallicity, and magnetic properties of Cr-substituted BaTe

Authors: Khelifa Berriah, Bendouma Doumi, Allel Mokaddem, Mohammed Elkeurti, Adlane Sayede, Abdelkader Tadjer, João Pedro Araújo

Published in: Journal of Computational Electronics | Issue 3/2018

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Abstract

We have investigated the structural, electronic, and ferromagnetic properties of chromium (Cr)-doped rocksalt BaTe (\(\hbox {Ba}_{1-x}\hbox {Cr}_{x}\hbox {Te}\)) compounds with compositions \(x = 0.25\), 0.5, and 0.75, based on density functional theory with generalized gradient approximation of Wu–Cohen (GGA-WC) and Tran–Blaha-modified Becke–Johnson (TB-mBJ) potential using the WIEN2k package. We found that the electronic structure showed half-metallic ferromagnetic character with spin polarization of 100 % around the Fermi level. In addition, the minority-spin bands depicted a half-metallic ferromagnetic (HMF) gap and half-metallic (HM) gap. The improved HMF and HM gaps found with the TB-mBJ potential are higher than with the GGA-WC approximation. These large HM gaps make \(\hbox {Ba}_{1-x} \hbox {Cr}_{x}\hbox {Te}\) compounds promising candidates for use in spintronics applications.

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Title: Theoretical investigation of electronic performance, half-metallicity, and magnetic properties of Cr-substituted BaTe
Authors: Khelifa Berriah
Bendouma Doumi
Allel Mokaddem
Mohammed Elkeurti
Adlane Sayede
Abdelkader Tadjer
João Pedro Araújo
Publication date: 02-06-2018
Publisher: Springer US
Published in: Journal of Computational Electronics / Issue 3/2018
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI: https://doi.org/10.1007/s10825-018-1192-y

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